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	hartrees
Energy at 0K	-1196.846493
Energy at 298.15K	-1196.849783
HF Energy	-1196.846493
Nuclear repulsion energy	373.499881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3026	3009	0.48
2	A	1328	1320	10.05
3	A	1216	1209	7.69
4	A	1088	1082	173.23
5	A	1033	1027	104.46
6	A	787	782	95.49
7	A	438	435	3.04
8	A	297	296	1.02
9	A	158	157	0.67
10	A	72	72	0.50
11	B	3037	3020	15.04
12	B	1269	1261	3.86
13	B	1156	1150	29.26
14	B	1052	1046	29.43
15	B	775	770	103.24
16	B	414	412	9.60
17	B	370	368	6.69
18	B	316	314	10.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.224	0.735	0.409
C2	0.224	-0.735	0.409
H3	-1.328	0.822	0.351
H4	1.328	-0.822	0.351
F5	0.224	1.308	1.572
F6	-0.224	-1.308	1.572
Cl7	0.475	1.609	-0.997
Cl8	-0.475	-1.609	-0.997

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5369	1.1087	2.1996	1.3719	2.3507	1.7977	2.7452
C2	1.5369		2.1996	1.1087	2.3507	1.3719	2.7452	1.7977
H3	1.1087	2.1996		3.1239	2.0342	2.6920	2.3852	2.9079
H4	2.1996	1.1087	3.1239		2.6920	2.0342	2.9079	2.3852
F5	1.3719	2.3507	2.0342	2.6920		2.6542	2.5988	3.9498
F6	2.3507	1.3719	2.6920	2.0342	2.6542		3.9498	2.5988
Cl7	1.7977	2.7452	2.3852	2.9079	2.5988	3.9498		3.3562
Cl8	2.7452	1.7977	2.9079	2.3852	3.9498	2.5988	3.3562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.461	C1	C2	F6	107.696
C1	C2	Cl8	110.582	C2	C1	H3	111.461
C2	C1	F5	107.696	C2	C1	Cl7	110.582
H3	C1	F5	109.722	H3	C1	Cl7	107.945
H4	C2	F6	109.722	H4	C2	Cl8	107.945
F5	C1	Cl7	109.424	F6	C2	Cl8	109.424

All results from a given calculation for CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.126
2	C	0.126
3	H	0.085
4	H	0.085
5	F	-0.145
6	F	-0.145
7	Cl	-0.067
8	Cl	-0.067

	x	y	z	Total
	0.000	0.000	-0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	5.090	0.691	0.000
y	0.691	6.555	0.000
z	0.000	0.000	7.173

<r²>	249.626
(<r²>)^1/2	15.800